Mrv0541 05061304532D          

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   -0.2602    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    4.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    6.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5486    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    4.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8457    5.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    6.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6178    6.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6892    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7219    7.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 16  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023484

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3

> <INCHI_KEY>
XJZGNVBLVFOSKJ-UHFFFAOYSA-N

> <FORMULA>
C27H48O4

> <MOLECULAR_WEIGHT>
436.6676

> <EXACT_MASS>
436.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67736449442113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.620167761333334

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1481999506883772

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
124.72619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
27-Deoxy-5alpha-cyprinol

$$$$